methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C21H36O7 — CID 22789843

IUPACmethyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H36O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h16-19,21-22H,3-14H2,1-2H3/t16-,17-,18+,19-,21?/m1/s1
InChIKeyLBTFOYZKHZOLPE-AVPDHNOJSA-N
MW400.51 g/mol
LogP2.97
Rot. Bonds11

About methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 22789843) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID22789843
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Namemethyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H36O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h16-19,21-22H,3-14H2,1-2H3/t16-,17-,18+,19-,21?/m1/s1
InChIKeyLBTFOYZKHZOLPE-AVPDHNOJSA-N
XLogP2.97
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 22789843) is methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is LBTFOYZKHZOLPE-AVPDHNOJSA-N. The full InChI is InChI=1S/C21H36O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h16-19,21-22H,3-14H2,1-2H3/t16-,17-,18+,19-,21?/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 400.51 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 22789843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).